N-[1-(4-fluorophenyl)ethyl]-4-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide

C26H29FN4O3S — CID 76743719

IUPACN-[1-(4-fluorophenyl)ethyl]-4-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
SMILESCc1nccc(-c2cccc(S(=O)(=O)NC3CCC(C(=O)NC(C)c4ccc(F)cc4)CC3)c2)n1
InChIInChI=1S/C26H29FN4O3S/c1-17(19-6-10-22(27)11-7-19)29-26(32)20-8-12-23(13-9-20)31-35(33,34)24-5-3-4-21(16-24)25-14-15-28-18(2)30-25/h3-7,10-11,14-17,20,23,31H,8-9,12-13H2,1-2H3,(H,29,32)
InChIKeyCYHKJEXCZHPTRJ-UHFFFAOYSA-N
MW496.61 g/mol
LogP4.31
Rot. Bonds7

About N-[1-(4-fluorophenyl)ethyl]-4-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide

N-[1-(4-fluorophenyl)ethyl]-4-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide (PubChem CID 76743719) has the molecular formula C26H29FN4O3S and a molecular weight of 496.61 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-4-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-4-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
PubChem CID76743719
Molecular FormulaC26H29FN4O3S
Molecular Weight496.61 g/mol
Exact Mass496.19
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-4-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
SMILESCc1nccc(-c2cccc(S(=O)(=O)NC3CCC(C(=O)NC(C)c4ccc(F)cc4)CC3)c2)n1
InChIInChI=1S/C26H29FN4O3S/c1-17(19-6-10-22(27)11-7-19)29-26(32)20-8-12-23(13-9-20)31-35(33,34)24-5-3-4-21(16-24)25-14-15-28-18(2)30-25/h3-7,10-11,14-17,20,23,31H,8-9,12-13H2,1-2H3,(H,29,32)
InChIKeyCYHKJEXCZHPTRJ-UHFFFAOYSA-N
XLogP4.31
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(6-phenyl-3-pyridinyl)sulfonylamino]cyclohexane-1-carboxamide
CID 58291935
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(4-pyridin-2-ylphenyl)sulfonylamino]cyclohexane-1-carboxamide
CID 58292066
N-[1-(4-fluorophenyl)ethyl]-4-[(4-pyridin-4-ylphenyl)sulfonylamino]cyclohexane-1-carboxamide
CID 76743565
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(4-pyridin-4-ylphenyl)sulfonylamino]cyclohexane-1-carboxamide
CID 58292025
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-(phenylcarbamoylamino)phenyl]sulfonylamino]cyclohexane-1-carboxamide
CID 58292270
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1H-indol-5-ylsulfonylamino)cyclohexane-1-carboxamide
CID 58074371
4-[(1,2-dimethylbenzimidazol-5-yl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 56639932
4-[(4-acetamido-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 53239403
4-[[4-(1,5-dimethylimidazol-2-yl)phenyl]sulfonylamino]-N-[1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 77478029
4-[[6-(2-aminoethylamino)-5-bromo-3-pyridinyl]sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 58074363
4-(9H-fluoren-2-ylsulfonylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 90216895
4-[(2-ethynyl-1H-indol-6-yl)sulfonylamino]-N-[1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 129275319

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-4-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-4-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide (CID 76743719) is N-[1-(4-fluorophenyl)ethyl]-4-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-4-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-4-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide is Cc1nccc(-c2cccc(S(=O)(=O)NC3CCC(C(=O)NC(C)c4ccc(F)cc4)CC3)c2)n1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-4-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
The InChIKey is CYHKJEXCZHPTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3S/c1-17(19-6-10-22(27)11-7-19)29-26(32)20-8-12-23(13-9-20)31-35(33,34)24-5-3-4-21(16-24)25-14-15-28-18(2)30-25/h3-7,10-11,14-17,20,23,31H,8-9,12-13H2,1-2H3,(H,29,32).
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-4-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
N-[1-(4-fluorophenyl)ethyl]-4-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-4-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 76743719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).